CID 3012249

4(1h)-pyrimidinone, 1-b-d-arabinofuranosyl-5-bromo-2,3-dihydro-2-thioxo-

Structural Information

Molecular Formula
C9H11BrN2O5S
SMILES
C1=C(C(=O)NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)Br
InChI
InChI=1S/C9H11BrN2O5S/c10-3-1-12(9(18)11-7(3)16)8-6(15)5(14)4(2-13)17-8/h1,4-6,8,13-15H,2H2,(H,11,16,18)/t4-,5-,6+,8-/m1/s1
InChIKey
UEOQDQGTRKSHJR-MNCSTQPFSA-N
Compound name
5-bromo-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-sulfanylidenepyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.9572 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.96448 155.6
[M+Na]+ 360.94642 168.6
[M-H]- 336.94992 159.2
[M+NH4]+ 355.99102 169.6
[M+K]+ 376.92036 155.7
[M+H-H2O]+ 320.95446 155.9
[M+HCOO]- 382.95540 164.7
[M+CH3COO]- 396.97105 193.9
[M+Na-2H]- 358.93187 156.0
[M]+ 337.95665 174.1
[M]- 337.95775 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.